tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C31H43N3O5S — CID 59093397

IUPACtert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC2(CCC#N)CCCC2)cc1
InChIInChI=1S/C31H43N3O5S/c1-24-13-15-26(16-14-24)40(37,38)34(23-31(19-10-20-32)17-8-9-18-31)22-28(35)27(21-25-11-6-5-7-12-25)33-29(36)39-30(2,3)4/h5-7,11-16,27-28,35H,8-10,17-19,21-23H2,1-4H3,(H,33,36)/t27-,28?/m0/s1
InChIKeyOGVZBCZSQVLUJU-MBMZGMDYSA-N
MW569.77 g/mol
LogP5.35
Rot. Bonds12

About tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59093397) has the molecular formula C31H43N3O5S and a molecular weight of 569.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID59093397
Molecular FormulaC31H43N3O5S
Molecular Weight569.77 g/mol
Exact Mass569.29
IUPAC Nametert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC2(CCC#N)CCCC2)cc1
InChIInChI=1S/C31H43N3O5S/c1-24-13-15-26(16-14-24)40(37,38)34(23-31(19-10-20-32)17-8-9-18-31)22-28(35)27(21-25-11-6-5-7-12-25)33-29(36)39-30(2,3)4/h5-7,11-16,27-28,35H,8-10,17-19,21-23H2,1-4H3,(H,33,36)/t27-,28?/m0/s1
InChIKeyOGVZBCZSQVLUJU-MBMZGMDYSA-N
XLogP5.35
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.77
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706750
tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093395
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973937
tert-butyl N-[4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate
CID 90770515
tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 159834241
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 23388509
tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 58492224
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 59973781
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 101151477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59093397) is tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is Cc1ccc(S(=O)(=O)N(CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC2(CCC#N)CCCC2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is OGVZBCZSQVLUJU-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H43N3O5S/c1-24-13-15-26(16-14-24)40(37,38)34(23-31(19-10-20-32)17-8-9-18-31)22-28(35)27(21-25-11-6-5-7-12-25)33-29(36)39-30(2,3)4/h5-7,11-16,27-28,35H,8-10,17-19,21-23H2,1-4H3,(H,33,36)/t27-,28?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 569.77 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59093397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).